Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for BMDB0109611 (7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid)
5283932 -OEChem-12242201103D 66 69 0 1 0 0 0 0 0999 V2000 -2.2210 -2.3547 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 0.3722 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -0.8661 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 1.3960 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 0.1664 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2236 -1.0177 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1239 -0.8294 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7999 0.4619 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2107 0.7441 0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4173 -0.3767 -0.6724 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5414 1.4113 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 1.6870 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -2.2389 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -0.5381 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0403 -2.0517 0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4840 -1.8645 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 -1.8220 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 1.9019 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 0.4417 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.3561 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0770 1.1897 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -0.6904 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 1.7698 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 0.4751 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -0.3320 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.8328 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 0.3816 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 0.3945 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -1.0921 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.7093 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 0.2757 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -0.3551 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.2803 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.3214 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 2.0259 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 2.5292 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -3.1437 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -2.4333 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -0.4008 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -2.9279 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -2.0407 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -2.4911 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.7798 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -2.6837 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 1.9188 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 2.8767 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -0.3927 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 1.3295 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 0.6219 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 0.3108 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 2.1390 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 1.3436 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 0.4484 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -1.6130 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 -0.7024 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 2.6031 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 1.7759 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.3686 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -0.3777 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -3.1381 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 1.9590 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 2.3899 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 2.3523 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 -0.1525 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.3995 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -0.8654 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 60 1 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283932 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 15 8 14 11 12 7 6 13 18 17 5 3 10 1 16 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 15 0.28 2 -0.57 22 0.06 23 0.06 24 0.45 27 0.06 28 0.66 3 -0.65 4 -0.57 60 0.4 66 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 13 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 14 15 17 rings 6 9 14 18 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0050A05C00000004 > <PUBCHEM_MMFF94_ENERGY> 98.401 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.984 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18060137626646904875 10554248 39 17967814947052092174 11089746 13 18260265261114436852 11135609 187 18339078182391197257 11315181 36 18272938244894542832 11719270 70 18408319969820982562 12011746 2 18342175561948369797 12236239 1 17458065993142520350 12422481 6 17822015294192652596 12516196 113 16487256564973795344 12596602 18 13686306751001053878 12616971 3 17022911176822010566 12633257 1 13045953416936552951 12788726 201 17916310425024642505 12838862 33 18336251384903546685 13914758 101 17095516271320279516 14856354 85 14129068023138172019 15131766 46 15576997392618321934 15183329 4 18260554415988304668 15461852 350 17846779641813958356 15788980 27 17022908973118795300 18335252 98 9583519829067769292 18608769 82 18335427915525105467 18681886 176 18339919415221904400 200 152 17917710185152192593 20511986 3 18336255791381704282 21150785 3 16415476064929774556 21859007 373 18041262319266045924 23402539 116 18041000661246462420 23559900 14 18270958050428677953 23569917 315 18409455782170187106 2838139 119 18113335302139808989 335352 9 18334860519894956364 34797466 226 16773804714384420764 34934 24 18261114041146714099 3633792 109 18339075974403558325 484989 97 18267300027748285479 5104073 3 18263657189940447194 59755656 215 18410015399665680606 59755656 520 16153708747378074059 6371009 1 18409730660213748540 9981440 41 18260557718312526683 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 16.1 2.2 1.32 14.94 0.59 -0.29 -4.54 2.72 -1.03 -0.04 -0.49 -0.18 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1163.094 > <PUBCHEM_SHAPE_VOLUME> 308.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0109611 (7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid)
